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qmcpack/tests/solids/diamondC_1x1x1-Gaussian_pp_MSD/twf_input/Carbon1x1x1-tw0.out

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Discarded 6 diffused primitive functions, 0 contracted functions
#INFO: **** input file is /lus/theta-fs0/projects/PSFMat_2/hdshin/test/diamondC_1x1x1-Gaussian_pp/Carbon1x1x1-tw0.py ****
#! /usr/bin/env python3
import numpy
import h5py
from pyscf.pbc import gto, scf, dft, df
from pyscf.pbc import df
cell = gto.Cell()
cell.a = '''
3.37316115 3.37316115 0.00000000
0.00000000 3.37316115 3.37316115
3.37316115 0.00000000 3.37316115'''
cell.atom = '''
C 0.00000000 0.00000000 0.00000000
C 1.686580575 1.686580575 1.686580575
'''
cell.basis = 'bfd-vdz'
cell.ecp = 'bfd'
cell.unit = 'B'
cell.drop_exponent = 0.1
cell.verbose = 5
cell.charge = 0
cell.spin = 0
cell.build()
sp_twist=[0.00,0.00,0.00]
twist = numpy.asarray(sp_twist) / 1.0
kmesh=[1,1,1]
kpts = cell.make_kpts((1,1,1), with_gamma_point=False, wrap_around=True, scaled_center=twist)
mydf = df.GDF(cell,kpts)
mydf.auxbasis = 'weigend'
mydf._cderi_to_save = 'df_ints.h5'
mydf.build()
mf = scf.KROHF(cell,kpts).density_fit()
mf.exxdiv = 'ewald'
mf.max_cycle = 200
mf.with_df = mydf
mf.chkfile ='diamond-scf.chk'
mf.with_df._cderi = 'df_ints.h5'
e_scf=mf.kernel()
ener = open('e_scf','w')
ener.write('%s\n' % (e_scf))
print('e_scf',e_scf)
ener.close()
title="C_diamond-twist"
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=kpts)
from MolPyscfToQPkpts import pyscf2QP2
pyscf2QP2(cell,mf,kpts=kpts,kmesh=kmesh,int_threshold = 1E-15)
#INFO: ******************** input file end ********************
System: uname_result(system='Linux', node='cc013', release='3.10.0-1127.19.1.el7.x86_64', version='#1 SMP Tue Aug 11 19:12:04 EDT 2020', machine='x86_64', processor='x86_64') Threads 12
Python 3.7.3 (default, Mar 27 2019, 22:11:17)
[GCC 7.3.0]
numpy 1.16.4 scipy 1.3.0
Date: Wed Feb 24 17:17:29 2021
PySCF version 1.7.3
PySCF path /home/hdshin/pyscf-1.7.3/pyscf
[CONFIG] conf_file None
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 2
[INPUT] num. electrons = 8
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = B
[INPUT] 1 C 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
[INPUT] 2 C 0.892500004670 0.892500004670 0.892500004670 AA 1.686580575000 1.686580575000 1.686580575000 Bohr
[INPUT] ---------------- BASIS SET ----------------
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
[INPUT] C
[INPUT] 0 0 [8 /1 ] 13.073594 -0.000705
6.541187 0.015176
3.272791 -0.121499
1.637494 -0.033512
0.819297 0.180113
0.409924 0.380369
0.2051 0.397529
0.102619 0.169852
[INPUT] 0 0 [1 /1 ] 0.127852 1
[INPUT] 1 0 [7 /1 ] 7.480076 0.021931
3.741035 0.054425
1.871016 0.112024
0.935757 0.210979
0.468003 0.289868
0.234064 0.302667
0.117063 0.191634
[INPUT] 1 0 [1 /1 ] 0.149161 1
[INPUT] 2 0 [1 /1 ] 0.561161 1
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
nuclear repulsion = -12.7756672328593
number of shells = 10
number of NR pGTOs = 76
number of NR cGTOs = 26
basis = bfd-vdz
ecp = bfd
CPU time: 0.68
lattice vectors a1 [3.373161150, 3.373161150, 0.000000000]
a2 [0.000000000, 3.373161150, 3.373161150]
a3 [3.373161150, 0.000000000, 3.373161150]
dimension = 3
low_dim_ft_type = None
Cell volume = 76.7611
exp_to_discard = 0.1
rcut = 19.243077142883383 (nimgs = [5 5 5])
lattice sum = 911 cells
precision = 1e-08
pseudo = None
ke_cutoff = 357.28958447816603
= [34 34 34] mesh (39304 PWs)
ew_eta = 2.61119
ew_cut = 2.673899610122948 (nimgs = [1 1 1])
******** <class 'pyscf.pbc.df.df.GDF'> ********
mesh = [7, 7, 7] (343 PWs)
auxbasis = weigend
eta = 0.2
exp_to_discard = 0.1
_cderi_to_save = df_ints.h5
len(kpts) = 1
num shells = 30, num cGTOs = 98
Drop 0 primitive fitting functions
make aux basis, num shells = 30, num cGTOs = 98
auxcell.rcut 12.824463399809424
Num uniq kpts 1
******** <class 'pyscf.pbc.scf.krohf.KROHF'> ********
method = KROHF-KRHF-KSCF-ROHF-RHF-SCF-ROHF-RHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-07
SCF conv_tol_grad = None
SCF max_cycles = 200
direct_scf = False
chkfile to save SCF result = diamond-scf.chk
max_memory 4000 MB (current use 117 MB)
******** PBC SCF flags ********
N kpts = 1
kpts = [[0. 0. 0.]]
Exchange divergence treatment (exxdiv) = ewald
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
madelung (= occupied orbital energy shift) = 0.6796091074500143
Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -2.7184364298
DF object = <pyscf.pbc.df.df.GDF object at 0x7fb1eddeb860>
number of electrons per unit cell alpha = 4 beta = 4
Set gradient conv threshold to 0.000316228
Big error detected in the electron number of initial guess density matrix (Ne/cell = 10.9584)!
This can cause huge error in Fock matrix and lead to instability in SCF for low-dimensional systems.
DM is normalized wrt the number of electrons 8
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
CPU time for vj and vk 0.82 sec, wall time 0.08 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
E1 = 2.561555431940779 E_coul = -6.483364718601456
init E= -16.69747651952
cond(S) = [62153.80201855]
CPU time for initialize scf 334.99 sec, wall time 30.79 sec
HOMO = 0.617743165329 LUMO = 0.885181998795
Roothaan | alpha | beta
kpt 0 ( 0.000 0.000 0.000)
Highest 2-occ = 0.61774316532868 | 0.61774316532868 | 0.61774316532868
Lowest 0-occ = 0.885181998795062 | 0.885181998795062 | 0.885181998795062
k-point Roothaan mo_energy
0 ( 0.000 0.000 0.000) [-1.95794358 0.61774317 0.61774317 0.61774317] [0.885182 0.885182 0.885182 1.09641933 1.63587868 1.80004122
1.80004122 2.1677344 2.1677344 2.1677344 2.62553081 2.62553081
2.62553081 3.46489936 3.61500801 3.61500801 3.61500801 3.63962088
3.63962088 4.7051041 4.7051041 4.7051041 ]
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
CPU time for vj and vk 0.56 sec, wall time 0.05 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
E1 = 4.707123018078192 E_coul = -2.159366558901923
cycle= 1 E= -10.2279107736831 delta_E= 6.47 |g|= 0.267 |ddm|= 3.11
CPU time for cycle= 1 0.92 sec, wall time 0.08 sec
HOMO = 0.269054461925 LUMO = 1.09643403603
Roothaan | alpha | beta
kpt 0 ( 0.000 0.000 0.000)
Highest 2-occ = 0.269054461924871 | 0.269054461924871 | 0.269054461924871
Lowest 0-occ = 1.09643403603171 | 1.09643403603171 | 1.09643403603171
k-point Roothaan mo_energy
0 ( 0.000 0.000 0.000) [-0.62091813 0.26905446 0.26905446 0.26905446] [1.09643404 1.09643404 1.09643404 1.39744795 1.64710187 1.85879961
1.85879961 2.24931854 2.24931854 2.24931854 2.74539297 2.74539297
2.74539297 3.41540613 3.64485142 3.64485143 3.64485143 3.7190985
3.7190985 4.78092567 4.78092567 4.78092568]
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
CPU time for vj and vk 0.65 sec, wall time 0.06 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
E1 = 4.782382900657638 E_coul = -2.253090641231879
cycle= 2 E= -10.2463749734336 delta_E= -0.0185 |g|= 0.0471 |ddm|= 1.76
CPU time for cycle= 2 0.85 sec, wall time 0.08 sec
HOMO = 0.251521997444 LUMO = 1.08711521149
Roothaan | alpha | beta
kpt 0 ( 0.000 0.000 0.000)
Highest 2-occ = 0.251521997444039 | 0.255262099056614 | 0.255262099056614
Lowest 0-occ = 1.08711521149255 | 1.0891186972707 | 1.0891186972707
k-point Roothaan mo_energy
0 ( 0.000 0.000 0.000) [-0.6298325 0.251522 0.251522 0.251522 ] [1.08711521 1.08711521 1.08711521 1.38157944 1.64961278 1.85397391
1.85397391 2.24262141 2.24262141 2.24262141 2.72841281 2.72841281
2.72841281 3.41817813 3.64049491 3.64049491 3.64049491 3.71087458
3.71087458 4.77245613 4.77245613 4.77245613]
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
CPU time for vj and vk 0.46 sec, wall time 0.04 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
E1 = 4.795579579713998 E_coul = -2.2670344389542105
cycle= 3 E= -10.2471220920996 delta_E= -0.000747 |g|= 0.00587 |ddm|= 0.249
CPU time for cycle= 3 0.61 sec, wall time 0.05 sec
HOMO = 0.253454223684 LUMO = 1.08852487629
Roothaan | alpha | beta
kpt 0 ( 0.000 0.000 0.000)
Highest 2-occ = 0.253454223684185 | 0.253284908971128 | 0.253284908971128
Lowest 0-occ = 1.08852487629497 | 1.08836633039226 | 1.08836633039226
k-point Roothaan mo_energy
0 ( 0.000 0.000 0.000) [-0.62905233 0.25345422 0.25345422 0.25345422] [1.08852488 1.08852488 1.08852488 1.3835549 1.64914146 1.85456336
1.85456336 2.24330073 2.24330073 2.24330073 2.73006624 2.73006625
2.73006625 3.41745952 3.64095275 3.64095275 3.64095275 3.7121193
3.7121193 4.77353528 4.77353528 4.77353528]
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
CPU time for vj and vk 0.46 sec, wall time 0.04 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
E1 = 4.794919212161564 E_coul = -2.2663824968400634
cycle= 4 E= -10.2471305175378 delta_E= -8.43e-06 |g|= 0.000161 |ddm|= 0.016
CPU time for cycle= 4 0.60 sec, wall time 0.05 sec
HOMO = 0.25336975852 LUMO = 1.08849895755
Roothaan | alpha | beta
kpt 0 ( 0.000 0.000 0.000)
Highest 2-occ = 0.253369758520338 | 0.253383850706767 | 0.253383850706768
Lowest 0-occ = 1.08849895755467 | 1.08850120248394 | 1.08850120248394
k-point Roothaan mo_energy
0 ( 0.000 0.000 0.000) [-0.62907813 0.25336976 0.25336976 0.25336976] [1.08849896 1.08849896 1.08849896 1.38350998 1.64914576 1.85455335
1.85455335 2.24332456 2.24332456 2.24332456 2.73002715 2.73002715
2.73002715 3.41745737 3.64094745 3.64094745 3.64094745 3.71210011
3.71210011 4.77351704 4.77351704 4.77351705]
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
CPU time for vj and vk 0.45 sec, wall time 0.04 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
E1 = 4.7949572977986 E_coul = -2.2664205883845328
cycle= 5 E= -10.2471305234453 delta_E= -5.91e-09 |g|= 9.89e-06 |ddm|= 0.00134
CPU time for cycle= 5 0.60 sec, wall time 0.05 sec
HOMO = 0.25337868003 LUMO = 1.08849800204
Roothaan | alpha | beta
kpt 0 ( 0.000 0.000 0.000)
Highest 2-occ = 0.253378680029952 | 0.253378680029951 | 0.253378680029951
Lowest 0-occ = 1.08849800203893 | 1.08849800203893 | 1.08849800203893
k-point Roothaan mo_energy
0 ( 0.000 0.000 0.000) [-0.62907798 0.25337868 0.25337868 0.25337868] [1.088498 1.088498 1.088498 1.38350849 1.64914695 1.85455268
1.85455268 2.24331476 2.24331476 2.24331476 2.73002624 2.73002624
2.73002624 3.41746012 3.64094628 3.64094628 3.64094628 3.71209894
3.71209894 4.77351578 4.77351578 4.77351579]
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
CPU time for vj and vk 0.46 sec, wall time 0.04 sec
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
E1 = 4.794953677377377 E_coul = -2.266416967987045
Extra cycle E= -10.247130523469 delta_E= -2.37e-11 |g|= 1.41e-06 |ddm|= 6.41e-05
CPU time for scf_cycle 339.18 sec, wall time 31.16 sec
CPU time for SCF 339.28 sec, wall time 31.17 sec
converged SCF energy = -10.247130523469
e_scf -10.247130523469009
Using Python 3.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf C_diamond-twist.h5" to generate QMCPACK input files
n Kpts 1
n active Mos per kpt 26
n AOs per kpt 26
n_atom per kpt 2
0 0 0 8 1 0
0 1 0 1 1 1
0 2 1 7 1 2
0 3 1 1 1 3
0 4 2 1 1 4
1 5 0 8 1 5
1 6 0 1 1 6
1 7 1 7 1 7
1 8 1 1 1 8
1 9 2 1 1 9
num_elec per kpt 8
Ewald components = 2.3382937731203e-69, -1.47620749513098, 1.13640294140598
Ewald components = 8.63915484117797e-26, -47.334679725158, 34.5590124922986
nucl_repul -15.494103662659398
using old get_j3ao_new
n df fitting functions 98
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